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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

1910171554
InChI=1S/C2H6O/c1-3-2/h1-2H3 INChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N

B3PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.5900   0.5900 0.0000 0.0000
C2 0.0000 1.1647 -0.1945   -0.1945 0.0000 1.1647
C3 0.0000 -1.1647 -0.1945   -0.1945 0.0000 -1.1647
H4 0.0000 2.0192 0.4867   0.4867 0.0000 2.0192
H5 0.0000 -2.0192 0.4867   0.4867 0.0000 -2.0192
H6 0.8916 1.2271 -0.8399   -0.8399 0.8916 1.2271
H7 -0.8916 1.2271 -0.8399   -0.8399 -0.8916 1.2271
H8 -0.8916 -1.2271 -0.8399   -0.8399 -0.8916 -1.2271
H9 0.8916 -1.2271 -0.8399   -0.8399 0.8916 -1.2271
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4043 1.4043 2.0218 2.0218 2.0846 2.0846 2.0846 2.0846
C2 1.4043 2.3294 1.0928 3.2559 1.1025 1.1025 2.6329 2.6329
C3 1.4043 2.3294 3.2559 1.0928 2.6329 2.6329 1.1025 1.1025
H4 2.0218 1.0928 3.2559 4.0383 1.7839 1.7839 3.6184 3.6184
H5 2.0218 3.2559 1.0928 4.0383 3.6184 3.6184 1.7839 1.7839
H6 2.0846 1.1025 2.6329 1.7839 3.6184 1.7832 3.0337 2.4542
H7 2.0846 1.1025 2.6329 1.7839 3.6184 1.7832 2.4542 3.0337
H8 2.0846 2.6329 1.1025 3.6184 1.7839 3.0337 2.4542 1.7832
H9 2.0846 2.6329 1.1025 3.6184 1.7839 2.4542 3.0337 1.7832
Maximum atom distance is 4.0383Å between atoms H4 and H5.
picture of Dimethyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O1 C3 112.073
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.473 O1 C2 H6 111.963
O1 C2 H7 111.963 O1 C3 H5 107.473
O1 C3 H8 111.963 O1 C3 H9 111.963
H4 C2 H6 108.703 H4 C2 H7 108.703
H5 C3 H8 108.703 H5 C3 H9 108.703
H6 C2 H7 107.949 H8 C3 H9 107.949

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.